2-(dimethylamino)-2-(2-methylphenyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide

• ChemBase编号: 467271
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C(C(=O)NCCCNc1ncc(cc1)C)(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCCCNc1ccc(cn1)C)C
• InChI: InChI=1S/C20H28N4O/c1-15-10-11-18(23-14-15)21-12-7-13-22-20(25)19(24(3)4)17-9-6-5-8-16(17)2/h5-6,8-11,14,19H,7,12-13H2,1-4H3,(H,21,23)(H,22,25)
• InChIKey: HMMHJKMOLNBNGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{3-[(5-methylpyridin-2-yl)amino]propyl}acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{3-[(5-methyl-2-pyridinyl)amino]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.57864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35917154
• LogD (pH = 7.4): 2.3091
• Log P: 2.7594023
• 摩尔折射率: 104.5367 cm^3
• 极化性: 39.324467 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.33
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8